| Structure of Ternary Nitrate Molten Salt (Hitec) by X-ray Scattering and Density Functional Theory | |
Zhao, Jiying; Zhou, Yongquan ; Wang, Guangguo; Yang, Lin; Zhang, Wenhua; Liu, Hongyan; Han, Li
| |
| 第一作者 | Zhao, Jiying |
| 2021-06 | |
| 发表期刊 | RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
 |
| ISSN | 0036-0244 |
| 卷号 | 95期号:6页码:1185-1193 |
| 摘要 | Structure of ternary nitrate molten salt (Hitec, 53% KNO3-7% NaNO3-40% NaNO2) at different temperatures were studied with X-ray scattering and density functional theory (DFT). The theoretical partial radial distribution functions were given by model design and theoretical calculations. Na+ forms hexa-coordinate octahedron local structure with the Na-O distances in the range of 2.44-2.46 angstrom. The K-O distances are in the range of 2.78-2.74 angstrom. Model fitting and DFT calculations show that Na+/K+ contact with NO2-/NO3- form monodentate ligand or bidentate ligand. With the temperature increasing, for Na+, the proportion of monodentate ligand decreased from 78.4 to 73.9%, and the proportion of bidentate ligand increased from 21.6 to 26.1%. For K+, the ratio of monodentate ligand decreased from 65.6 to 61.4%, and the ratio of bidentate ligand increased from 34.4 to 38.6%. |
| DOI | 10.1134/S0036024421060327 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.isl.ac.cn/handle/363002/34309 |
| 专题 | 支撑部门 |
| 推荐引用方式 GB/T 7714 | Zhao, Jiying,Zhou, Yongquan,Wang, Guangguo,et al. Structure of Ternary Nitrate Molten Salt (Hitec) by X-ray Scattering and Density Functional Theory[J]. RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A,2021,95(6):1185-1193. |
| APA | Zhao, Jiying.,Zhou, Yongquan.,Wang, Guangguo.,Yang, Lin.,Zhang, Wenhua.,...&Han, Li.(2021).Structure of Ternary Nitrate Molten Salt (Hitec) by X-ray Scattering and Density Functional Theory.RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A,95(6),1185-1193. |
| MLA | Zhao, Jiying,et al."Structure of Ternary Nitrate Molten Salt (Hitec) by X-ray Scattering and Density Functional Theory".RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A 95.6(2021):1185-1193. |
| 条目包含的文件 | ||||||
| 文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
| Structure of Ternary（1073KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | 浏览 请求全文 | |
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。
修改评论